2C44

Crystal Structure of E. coli Tryptophanase


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1AX4PDB ENTRY 1AX4

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.91.6M AMMONIUM SULFATE, 0.5%(V/V)PEG400, 0.1M SODIUM HEPES PH 7.9
Crystal Properties
Matthews coefficientSolvent content
2.9658.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 215.51α = 90
b = 215.51β = 90
c = 107.56γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC CCDRH-COATED FUSED SILICA COLLIMATING MIRROR2002-07-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X8CNSLSX8C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.850099.30.0926.96.662257
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.82.9198.80.248.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1AX42.850062257315099.30.1640.1960.22RANDOM8.8
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-1.529-1.5293.058
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.895
r_dihedral_angle_3_deg22.423
r_dihedral_angle_4_deg21.001
r_dihedral_angle_1_deg9.361
r_scangle_it4.614
r_scbond_it2.91
r_angle_refined_deg2.683
r_mcangle_it1.613
r_mcbond_it0.847
r_nbtor_refined0.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.895
r_dihedral_angle_3_deg22.423
r_dihedral_angle_4_deg21.001
r_dihedral_angle_1_deg9.361
r_scangle_it4.614
r_scbond_it2.91
r_angle_refined_deg2.683
r_mcangle_it1.613
r_mcbond_it0.847
r_nbtor_refined0.34
r_nbd_refined0.289
r_symmetry_vdw_refined0.236
r_symmetry_hbond_refined0.228
r_chiral_restr0.187
r_xyhbond_nbd_refined0.178
r_bond_refined_d0.031
r_gen_planes_refined0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms14282
Nucleic Acid Atoms
Solvent Atoms518
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
CNSphasing